data_18581 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18581 _Entry.Title ; Solution structure of gp78 CUE domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-09 _Entry.Accession_date 2012-07-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details '1H, 13C, 15N assignments of gp78 CUE domain' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shan Liu . . . 18581 2 Yinghua Chen . . . 18581 3 Tao Huang . . . 18581 4 Sergey Tarasov . G. . 18581 5 Aaren King . . . 18581 6 Jess Li . . . 18581 7 Allan Weissman . M. . 18581 8 Robert Byrd . A. . 18581 9 Ranabir Das . . . 18581 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18581 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CUE . 18581 gp78 . 18581 NMR . 18581 Protein . 18581 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18581 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 231 18581 '15N chemical shifts' 53 18581 '1H chemical shifts' 378 18581 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-19 2012-07-09 update BMRB 'update entry citation' 18581 1 . . 2012-11-19 2012-07-09 original author 'original release' 18581 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18582 'gp78CUE bound to ubiquitin' 18581 BMRB 18583 'gp78CUE/K48-Ub2 complex' 18581 BMRB 18584 'gp78CUE/K48-Ub2 complex' 18581 PDB 2LVN 'BMRB Entry Tracking System' 18581 stop_ save_ ############### # Citations # ############### save_Solution_structure_of_gp78CUE_domain _Citation.Sf_category citations _Citation.Sf_framecode Solution_structure_of_gp78CUE_domain _Citation.Entry_ID 18581 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23123110 _Citation.Full_citation . _Citation.Title 'Promiscuous interactions of gp78 E3 ligase CUE domain with polyubiquitin chains.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 20 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2138 _Citation.Page_last 2150 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shan Liu . . . 18581 1 2 Yinghua Chen . . . 18581 1 3 Jess Li . . . 18581 1 4 Tao Huang . . . 18581 1 5 Sergey Tarasov . . . 18581 1 6 Aaren King . . . 18581 1 7 Allan Weissman . M. . 18581 1 8 'R. Andrew' Byrd . . . 18581 1 9 Ranabir Das . . . 18581 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18581 _Assembly.ID 1 _Assembly.Name 'gp78 CUE domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'gp78 CUE domain' 1 $entity A . yes native no no . . . 18581 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18581 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SNSQLNAMAHQIQEMFPQVP YHLVLQDLQLTRSVEITTDN ILEGRIQVPFPT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5966.808 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2EJS . "Solution Structure Of Ruh-076, A Human Cue Domain" . . . . . 96.15 58 100.00 100.00 3.99e-27 . . . . 18581 1 2 no PDB 2LVN . "Structure Of The Gp78 Cue Domain" . . . . . 100.00 52 100.00 100.00 2.42e-28 . . . . 18581 1 3 no PDB 2LVO . "Structure Of The Gp78cue Domain Bound To Monubiquitin" . . . . . 100.00 52 100.00 100.00 2.42e-28 . . . . 18581 1 4 no PDB 2LVP . "Gp78cue Domain Bound To The Distal Ubiquitin Of K48-Linked Diubiquitin" . . . . . 100.00 52 100.00 100.00 2.42e-28 . . . . 18581 1 5 no PDB 2LVQ . "Gp78cue Domain Bound To The Proximal Ubiquitin Of K48-Linked Diubiquitin" . . . . . 100.00 52 100.00 100.00 2.42e-28 . . . . 18581 1 6 no PDB 4G3O . "Crystal Structure Of The Cue Domain Of The E3 Ubiquitin Ligase Amfr (Gp78)" . . . . . 84.62 58 97.73 97.73 1.39e-21 . . . . 18581 1 7 no DBJ BAE01277 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 552 100.00 100.00 4.89e-26 . . . . 18581 1 8 no DBJ BAE34049 . "unnamed protein product [Mus musculus]" . . . . . 100.00 643 98.08 100.00 2.12e-25 . . . . 18581 1 9 no DBJ BAE41974 . "unnamed protein product [Mus musculus]" . . . . . 100.00 639 98.08 100.00 2.11e-25 . . . . 18581 1 10 no DBJ BAK63135 . "autocrine motility factor receptor, isoform 2 [Pan troglodytes]" . . . . . 100.00 548 100.00 100.00 5.08e-26 . . . . 18581 1 11 no GB AAD56721 . "autocrine motility factor receptor [Mus musculus]" . . . . . 100.00 643 98.08 100.00 1.94e-25 . . . . 18581 1 12 no GB AAD56722 . "autocrine motility factor receptor [Homo sapiens]" . . . . . 100.00 643 100.00 100.00 1.22e-25 . . . . 18581 1 13 no GB AAH03256 . "Amfr protein, partial [Mus musculus]" . . . . . 100.00 244 98.08 100.00 6.12e-27 . . . . 18581 1 14 no GB AAH17043 . "AMFR protein, partial [Homo sapiens]" . . . . . 100.00 292 100.00 100.00 7.01e-27 . . . . 18581 1 15 no GB AAH34538 . "Autocrine motility factor receptor [Mus musculus]" . . . . . 100.00 639 98.08 100.00 2.11e-25 . . . . 18581 1 16 no REF NP_001039439 . "E3 ubiquitin-protein ligase AMFR [Bos taurus]" . . . . . 100.00 645 100.00 100.00 1.15e-25 . . . . 18581 1 17 no REF NP_001135 . "E3 ubiquitin-protein ligase AMFR [Homo sapiens]" . . . . . 100.00 643 100.00 100.00 1.13e-25 . . . . 18581 1 18 no REF NP_001267243 . "E3 ubiquitin-protein ligase AMFR [Pan troglodytes]" . . . . . 100.00 548 100.00 100.00 5.08e-26 . . . . 18581 1 19 no REF NP_035917 . "E3 ubiquitin-protein ligase AMFR [Mus musculus]" . . . . . 100.00 639 98.08 100.00 2.11e-25 . . . . 18581 1 20 no REF XP_001091030 . "PREDICTED: autocrine motility factor receptor, isoform 2 [Macaca mulatta]" . . . . . 100.00 552 100.00 100.00 4.69e-26 . . . . 18581 1 21 no SP Q9R049 . "RecName: Full=E3 ubiquitin-protein ligase AMFR; AltName: Full=Autocrine motility factor receptor; Short=AMF receptor" . . . . . 100.00 643 98.08 100.00 2.12e-25 . . . . 18581 1 22 no SP Q9UKV5 . "RecName: Full=E3 ubiquitin-protein ligase AMFR; AltName: Full=Autocrine motility factor receptor; Short=AMF receptor; AltName: " . . . . . 100.00 643 100.00 100.00 1.13e-25 . . . . 18581 1 23 no TPG DAA20037 . "TPA: autocrine motility factor receptor [Bos taurus]" . . . . . 100.00 590 100.00 100.00 1.15e-25 . . . . 18581 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 18581 1 2 . ASN . 18581 1 3 455 SER . 18581 1 4 456 GLN . 18581 1 5 457 LEU . 18581 1 6 458 ASN . 18581 1 7 459 ALA . 18581 1 8 460 MET . 18581 1 9 461 ALA . 18581 1 10 462 HIS . 18581 1 11 463 GLN . 18581 1 12 464 ILE . 18581 1 13 465 GLN . 18581 1 14 466 GLU . 18581 1 15 467 MET . 18581 1 16 468 PHE . 18581 1 17 469 PRO . 18581 1 18 470 GLN . 18581 1 19 471 VAL . 18581 1 20 472 PRO . 18581 1 21 473 TYR . 18581 1 22 474 HIS . 18581 1 23 475 LEU . 18581 1 24 476 VAL . 18581 1 25 477 LEU . 18581 1 26 478 GLN . 18581 1 27 479 ASP . 18581 1 28 480 LEU . 18581 1 29 481 GLN . 18581 1 30 482 LEU . 18581 1 31 483 THR . 18581 1 32 484 ARG . 18581 1 33 485 SER . 18581 1 34 486 VAL . 18581 1 35 487 GLU . 18581 1 36 488 ILE . 18581 1 37 489 THR . 18581 1 38 490 THR . 18581 1 39 491 ASP . 18581 1 40 492 ASN . 18581 1 41 493 ILE . 18581 1 42 494 LEU . 18581 1 43 495 GLU . 18581 1 44 496 GLY . 18581 1 45 497 ARG . 18581 1 46 498 ILE . 18581 1 47 499 GLN . 18581 1 48 500 VAL . 18581 1 49 501 PRO . 18581 1 50 502 PHE . 18581 1 51 503 PRO . 18581 1 52 504 THR . 18581 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 18581 1 . ASN 2 2 18581 1 . SER 3 3 18581 1 . GLN 4 4 18581 1 . LEU 5 5 18581 1 . ASN 6 6 18581 1 . ALA 7 7 18581 1 . MET 8 8 18581 1 . ALA 9 9 18581 1 . HIS 10 10 18581 1 . GLN 11 11 18581 1 . ILE 12 12 18581 1 . GLN 13 13 18581 1 . GLU 14 14 18581 1 . MET 15 15 18581 1 . PHE 16 16 18581 1 . PRO 17 17 18581 1 . GLN 18 18 18581 1 . VAL 19 19 18581 1 . PRO 20 20 18581 1 . TYR 21 21 18581 1 . HIS 22 22 18581 1 . LEU 23 23 18581 1 . VAL 24 24 18581 1 . LEU 25 25 18581 1 . GLN 26 26 18581 1 . ASP 27 27 18581 1 . LEU 28 28 18581 1 . GLN 29 29 18581 1 . LEU 30 30 18581 1 . THR 31 31 18581 1 . ARG 32 32 18581 1 . SER 33 33 18581 1 . VAL 34 34 18581 1 . GLU 35 35 18581 1 . ILE 36 36 18581 1 . THR 37 37 18581 1 . THR 38 38 18581 1 . ASP 39 39 18581 1 . ASN 40 40 18581 1 . ILE 41 41 18581 1 . LEU 42 42 18581 1 . GLU 43 43 18581 1 . GLY 44 44 18581 1 . ARG 45 45 18581 1 . ILE 46 46 18581 1 . GLN 47 47 18581 1 . VAL 48 48 18581 1 . PRO 49 49 18581 1 . PHE 50 50 18581 1 . PRO 51 51 18581 1 . THR 52 52 18581 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18581 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18581 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18581 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET3a . . . . . . 18581 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18581 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 50 mM Tris pH 7.2 50mM NaCl ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 18581 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18581 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18581 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18581 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18581 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.2 . pH 18581 1 pressure 1 . atm 18581 1 temperature 298 . K 18581 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18581 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18581 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18581 1 'peak picking' 18581 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18581 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18581 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18581 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18581 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18581 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18581 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18581 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18581 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18581 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 18581 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18581 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker INOVA . 600 . . . 18581 1 2 spectrometer_2 Bruker INOVA . 700 . . . 18581 1 3 spectrometer_3 Varian INOVA . 600 . . . 18581 1 4 spectrometer_4 Varian INOVA . 800 . . . 18581 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18581 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18581 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18581 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18581 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18581 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18581 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18581 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18581 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18581 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18581 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18581 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18581 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18581 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18581 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 18581 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18581 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.5 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18581 1 2 '2D 1H-13C HSQC' . . . 18581 1 3 '3D HNCO' . . . 18581 1 4 '3D CBCA(CO)NH' . . . 18581 1 5 '3D C(CO)NH' . . . 18581 1 6 '3D H(CCO)NH' . . . 18581 1 7 '3D HNCACB' . . . 18581 1 8 '2D 1H-13C HSQC aromatic' . . . 18581 1 9 '3D 1H-15N NOESY' . . . 18581 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 SER HA H 1 4.296 0.05 . . . . . C 455 SER HA . 18581 1 2 . 1 1 3 3 SER HB2 H 1 3.871 0.05 . . . . . C 455 SER HB2 . 18581 1 3 . 1 1 3 3 SER HB3 H 1 3.871 0.05 . . . . . C 455 SER HB3 . 18581 1 4 . 1 1 3 3 SER C C 13 176.128 0.5 . . . . . C 455 SER C . 18581 1 5 . 1 1 3 3 SER CA C 13 59.944 0.5 . . . . . C 455 SER CA . 18581 1 6 . 1 1 3 3 SER CB C 13 62.659 0.5 . . . . . C 455 SER CB . 18581 1 7 . 1 1 4 4 GLN H H 1 8.410 0.05 . . . . . C 456 GLN H . 18581 1 8 . 1 1 4 4 GLN HA H 1 4.229 0.05 . . . . . C 456 GLN HA . 18581 1 9 . 1 1 4 4 GLN HB2 H 1 2.137 0.05 . . . . . C 456 GLN HB2 . 18581 1 10 . 1 1 4 4 GLN HB3 H 1 2.137 0.05 . . . . . C 456 GLN HB3 . 18581 1 11 . 1 1 4 4 GLN HG2 H 1 2.368 0.05 . . . . . C 456 GLN HG2 . 18581 1 12 . 1 1 4 4 GLN HG3 H 1 2.368 0.05 . . . . . C 456 GLN HG3 . 18581 1 13 . 1 1 4 4 GLN HE21 H 1 6.818 0.05 . . . . . C 456 GLN HE21 . 18581 1 14 . 1 1 4 4 GLN HE22 H 1 7.458 0.05 . . . . . C 456 GLN HE22 . 18581 1 15 . 1 1 4 4 GLN C C 13 177.738 0.5 . . . . . C 456 GLN C . 18581 1 16 . 1 1 4 4 GLN CA C 13 58.097 0.5 . . . . . C 456 GLN CA . 18581 1 17 . 1 1 4 4 GLN CB C 13 28.282 0.5 . . . . . C 456 GLN CB . 18581 1 18 . 1 1 4 4 GLN CG C 13 34.058 0.5 . . . . . C 456 GLN CG . 18581 1 19 . 1 1 4 4 GLN N N 15 123.385 0.3 . . . . . C 456 GLN N . 18581 1 20 . 1 1 4 4 GLN NE2 N 15 111.019 0.3 . . . . . C 456 GLN NE2 . 18581 1 21 . 1 1 5 5 LEU H H 1 8.076 0.05 . . . . . C 457 LEU H . 18581 1 22 . 1 1 5 5 LEU HA H 1 4.060 0.05 . . . . . C 457 LEU HA . 18581 1 23 . 1 1 5 5 LEU HB2 H 1 1.678 0.05 . . . . . C 457 LEU HB2 . 18581 1 24 . 1 1 5 5 LEU HB3 H 1 1.372 0.05 . . . . . C 457 LEU HB3 . 18581 1 25 . 1 1 5 5 LEU HG H 1 1.625 0.05 . . . . . C 457 LEU HG . 18581 1 26 . 1 1 5 5 LEU HD11 H 1 0.794 0.05 . . . . . C 457 LEU HD11 . 18581 1 27 . 1 1 5 5 LEU HD12 H 1 0.794 0.05 . . . . . C 457 LEU HD12 . 18581 1 28 . 1 1 5 5 LEU HD13 H 1 0.794 0.05 . . . . . C 457 LEU HD13 . 18581 1 29 . 1 1 5 5 LEU HD21 H 1 0.721 0.05 . . . . . C 457 LEU HD21 . 18581 1 30 . 1 1 5 5 LEU HD22 H 1 0.721 0.05 . . . . . C 457 LEU HD22 . 18581 1 31 . 1 1 5 5 LEU HD23 H 1 0.721 0.05 . . . . . C 457 LEU HD23 . 18581 1 32 . 1 1 5 5 LEU C C 13 178.399 0.5 . . . . . C 457 LEU C . 18581 1 33 . 1 1 5 5 LEU CA C 13 57.942 0.5 . . . . . C 457 LEU CA . 18581 1 34 . 1 1 5 5 LEU CB C 13 41.506 0.5 . . . . . C 457 LEU CB . 18581 1 35 . 1 1 5 5 LEU CG C 13 27.218 0.5 . . . . . C 457 LEU CG . 18581 1 36 . 1 1 5 5 LEU CD1 C 13 25.170 0.5 . . . . . C 457 LEU CD1 . 18581 1 37 . 1 1 5 5 LEU CD2 C 13 23.616 0.5 . . . . . C 457 LEU CD2 . 18581 1 38 . 1 1 5 5 LEU N N 15 120.385 0.3 . . . . . C 457 LEU N . 18581 1 39 . 1 1 6 6 ASN H H 1 8.065 0.05 . . . . . C 458 ASN H . 18581 1 40 . 1 1 6 6 ASN HA H 1 4.288 0.05 . . . . . C 458 ASN HA . 18581 1 41 . 1 1 6 6 ASN HB2 H 1 2.797 0.05 . . . . . C 458 ASN HB2 . 18581 1 42 . 1 1 6 6 ASN HB3 H 1 2.797 0.05 . . . . . C 458 ASN HB3 . 18581 1 43 . 1 1 6 6 ASN C C 13 177.740 0.5 . . . . . C 458 ASN C . 18581 1 44 . 1 1 6 6 ASN CA C 13 56.395 0.5 . . . . . C 458 ASN CA . 18581 1 45 . 1 1 6 6 ASN CB C 13 37.955 0.5 . . . . . C 458 ASN CB . 18581 1 46 . 1 1 6 6 ASN N N 15 116.259 0.3 . . . . . C 458 ASN N . 18581 1 47 . 1 1 7 7 ALA H H 1 7.794 0.05 . . . . . C 459 ALA H . 18581 1 48 . 1 1 7 7 ALA HA H 1 4.257 0.05 . . . . . C 459 ALA HA . 18581 1 49 . 1 1 7 7 ALA HB1 H 1 1.511 0.05 . . . . . C 459 ALA HB1 . 18581 1 50 . 1 1 7 7 ALA HB2 H 1 1.511 0.05 . . . . . C 459 ALA HB2 . 18581 1 51 . 1 1 7 7 ALA HB3 H 1 1.511 0.05 . . . . . C 459 ALA HB3 . 18581 1 52 . 1 1 7 7 ALA C C 13 181.142 0.5 . . . . . C 459 ALA C . 18581 1 53 . 1 1 7 7 ALA CA C 13 55.566 0.5 . . . . . C 459 ALA CA . 18581 1 54 . 1 1 7 7 ALA CB C 13 17.877 0.5 . . . . . C 459 ALA CB . 18581 1 55 . 1 1 7 7 ALA N N 15 123.646 0.3 . . . . . C 459 ALA N . 18581 1 56 . 1 1 8 8 MET H H 1 8.017 0.05 . . . . . C 460 MET H . 18581 1 57 . 1 1 8 8 MET HA H 1 4.044 0.05 . . . . . C 460 MET HA . 18581 1 58 . 1 1 8 8 MET HB2 H 1 2.468 0.05 . . . . . C 460 MET HB2 . 18581 1 59 . 1 1 8 8 MET HB3 H 1 2.468 0.05 . . . . . C 460 MET HB3 . 18581 1 60 . 1 1 8 8 MET HG2 H 1 2.802 0.05 . . . . . C 460 MET HG2 . 18581 1 61 . 1 1 8 8 MET HG3 H 1 2.802 0.05 . . . . . C 460 MET HG3 . 18581 1 62 . 1 1 8 8 MET HE1 H 1 1.958 0.05 . . . . . C 460 MET HE1 . 18581 1 63 . 1 1 8 8 MET HE2 H 1 1.958 0.05 . . . . . C 460 MET HE2 . 18581 1 64 . 1 1 8 8 MET HE3 H 1 1.958 0.05 . . . . . C 460 MET HE3 . 18581 1 65 . 1 1 8 8 MET C C 13 177.641 0.5 . . . . . C 460 MET C . 18581 1 66 . 1 1 8 8 MET CA C 13 59.205 0.5 . . . . . C 460 MET CA . 18581 1 67 . 1 1 8 8 MET CB C 13 34.458 0.5 . . . . . C 460 MET CB . 18581 1 68 . 1 1 8 8 MET CG C 13 32.645 0.5 . . . . . C 460 MET CG . 18581 1 69 . 1 1 8 8 MET CE C 13 16.486 0.5 . . . . . C 460 MET CE . 18581 1 70 . 1 1 8 8 MET N N 15 119.285 0.3 . . . . . C 460 MET N . 18581 1 71 . 1 1 9 9 ALA H H 1 8.380 0.05 . . . . . C 461 ALA H . 18581 1 72 . 1 1 9 9 ALA HA H 1 3.722 0.05 . . . . . C 461 ALA HA . 18581 1 73 . 1 1 9 9 ALA HB1 H 1 1.147 0.05 . . . . . C 461 ALA HB1 . 18581 1 74 . 1 1 9 9 ALA HB2 H 1 1.147 0.05 . . . . . C 461 ALA HB2 . 18581 1 75 . 1 1 9 9 ALA HB3 H 1 1.147 0.05 . . . . . C 461 ALA HB3 . 18581 1 76 . 1 1 9 9 ALA C C 13 179.526 0.5 . . . . . C 461 ALA C . 18581 1 77 . 1 1 9 9 ALA CA C 13 55.138 0.5 . . . . . C 461 ALA CA . 18581 1 78 . 1 1 9 9 ALA CB C 13 17.534 0.5 . . . . . C 461 ALA CB . 18581 1 79 . 1 1 9 9 ALA N N 15 121.432 0.3 . . . . . C 461 ALA N . 18581 1 80 . 1 1 10 10 HIS H H 1 8.175 0.05 . . . . . C 462 HIS H . 18581 1 81 . 1 1 10 10 HIS HA H 1 4.404 0.05 . . . . . C 462 HIS HA . 18581 1 82 . 1 1 10 10 HIS HB2 H 1 3.297 0.05 . . . . . C 462 HIS HB2 . 18581 1 83 . 1 1 10 10 HIS HB3 H 1 3.297 0.05 . . . . . C 462 HIS HB3 . 18581 1 84 . 1 1 10 10 HIS HD2 H 1 7.106 0.05 . . . . . C 462 HIS HD2 . 18581 1 85 . 1 1 10 10 HIS HE1 H 1 7.787 0.05 . . . . . C 462 HIS HE1 . 18581 1 86 . 1 1 10 10 HIS C C 13 176.734 0.5 . . . . . C 462 HIS C . 18581 1 87 . 1 1 10 10 HIS CA C 13 60.274 0.5 . . . . . C 462 HIS CA . 18581 1 88 . 1 1 10 10 HIS CB C 13 29.385 0.5 . . . . . C 462 HIS CB . 18581 1 89 . 1 1 10 10 HIS CD2 C 13 121.226 0.5 . . . . . C 462 HIS CD2 . 18581 1 90 . 1 1 10 10 HIS CE1 C 13 137.481 0.5 . . . . . C 462 HIS CE1 . 18581 1 91 . 1 1 10 10 HIS N N 15 117.343 0.3 . . . . . C 462 HIS N . 18581 1 92 . 1 1 11 11 GLN H H 1 7.744 0.05 . . . . . C 463 GLN H . 18581 1 93 . 1 1 11 11 GLN HA H 1 4.044 0.05 . . . . . C 463 GLN HA . 18581 1 94 . 1 1 11 11 GLN HB2 H 1 2.302 0.05 . . . . . C 463 GLN HB2 . 18581 1 95 . 1 1 11 11 GLN HB3 H 1 2.302 0.05 . . . . . C 463 GLN HB3 . 18581 1 96 . 1 1 11 11 GLN HG2 H 1 2.495 0.05 . . . . . C 463 GLN HG2 . 18581 1 97 . 1 1 11 11 GLN HG3 H 1 2.495 0.05 . . . . . C 463 GLN HG3 . 18581 1 98 . 1 1 11 11 GLN HE21 H 1 6.853 0.05 . . . . . C 463 GLN HE21 . 18581 1 99 . 1 1 11 11 GLN HE22 H 1 7.662 0.05 . . . . . C 463 GLN HE22 . 18581 1 100 . 1 1 11 11 GLN C C 13 179.065 0.5 . . . . . C 463 GLN C . 18581 1 101 . 1 1 11 11 GLN CA C 13 59.205 0.5 . . . . . C 463 GLN CA . 18581 1 102 . 1 1 11 11 GLN CB C 13 28.440 0.5 . . . . . C 463 GLN CB . 18581 1 103 . 1 1 11 11 GLN CG C 13 33.913 0.5 . . . . . C 463 GLN CG . 18581 1 104 . 1 1 11 11 GLN N N 15 119.628 0.3 . . . . . C 463 GLN N . 18581 1 105 . 1 1 11 11 GLN NE2 N 15 111.695 0.3 . . . . . C 463 GLN NE2 . 18581 1 106 . 1 1 12 12 ILE H H 1 7.872 0.05 . . . . . C 464 ILE H . 18581 1 107 . 1 1 12 12 ILE HA H 1 3.787 0.05 . . . . . C 464 ILE HA . 18581 1 108 . 1 1 12 12 ILE HB H 1 1.898 0.05 . . . . . C 464 ILE HB . 18581 1 109 . 1 1 12 12 ILE HG12 H 1 0.903 0.05 . . . . . C 464 ILE HG12 . 18581 1 110 . 1 1 12 12 ILE HG13 H 1 1.181 0.05 . . . . . C 464 ILE HG13 . 18581 1 111 . 1 1 12 12 ILE HG21 H 1 1.646 0.05 . . . . . C 464 ILE HG21 . 18581 1 112 . 1 1 12 12 ILE HG22 H 1 1.646 0.05 . . . . . C 464 ILE HG22 . 18581 1 113 . 1 1 12 12 ILE HG23 H 1 1.646 0.05 . . . . . C 464 ILE HG23 . 18581 1 114 . 1 1 12 12 ILE HD11 H 1 0.848 0.05 . . . . . C 464 ILE HD11 . 18581 1 115 . 1 1 12 12 ILE HD12 H 1 0.848 0.05 . . . . . C 464 ILE HD12 . 18581 1 116 . 1 1 12 12 ILE HD13 H 1 0.848 0.05 . . . . . C 464 ILE HD13 . 18581 1 117 . 1 1 12 12 ILE C C 13 177.740 0.5 . . . . . C 464 ILE C . 18581 1 118 . 1 1 12 12 ILE CA C 13 64.380 0.5 . . . . . C 464 ILE CA . 18581 1 119 . 1 1 12 12 ILE CB C 13 37.339 0.5 . . . . . C 464 ILE CB . 18581 1 120 . 1 1 12 12 ILE CG1 C 13 28.287 0.5 . . . . . C 464 ILE CG1 . 18581 1 121 . 1 1 12 12 ILE CG2 C 13 19.050 0.5 . . . . . C 464 ILE CG2 . 18581 1 122 . 1 1 12 12 ILE CD1 C 13 13.738 0.5 . . . . . C 464 ILE CD1 . 18581 1 123 . 1 1 12 12 ILE N N 15 119.253 0.3 . . . . . C 464 ILE N . 18581 1 124 . 1 1 13 13 GLN H H 1 8.553 0.05 . . . . . C 465 GLN H . 18581 1 125 . 1 1 13 13 GLN HA H 1 3.921 0.05 . . . . . C 465 GLN HA . 18581 1 126 . 1 1 13 13 GLN HB2 H 1 2.302 0.05 . . . . . C 465 GLN HB2 . 18581 1 127 . 1 1 13 13 GLN HB3 H 1 2.021 0.05 . . . . . C 465 GLN HB3 . 18581 1 128 . 1 1 13 13 GLN HG2 H 1 2.511 0.05 . . . . . C 465 GLN HG2 . 18581 1 129 . 1 1 13 13 GLN HG3 H 1 2.511 0.05 . . . . . C 465 GLN HG3 . 18581 1 130 . 1 1 13 13 GLN HE21 H 1 6.853 0.05 . . . . . C 465 GLN HE21 . 18581 1 131 . 1 1 13 13 GLN HE22 H 1 7.454 0.05 . . . . . C 465 GLN HE22 . 18581 1 132 . 1 1 13 13 GLN C C 13 177.191 0.5 . . . . . C 465 GLN C . 18581 1 133 . 1 1 13 13 GLN CA C 13 58.783 0.5 . . . . . C 465 GLN CA . 18581 1 134 . 1 1 13 13 GLN CB C 13 28.440 0.5 . . . . . C 465 GLN CB . 18581 1 135 . 1 1 13 13 GLN CG C 13 34.540 0.5 . . . . . C 465 GLN CG . 18581 1 136 . 1 1 13 13 GLN N N 15 120.605 0.3 . . . . . C 465 GLN N . 18581 1 137 . 1 1 13 13 GLN NE2 N 15 112.009 0.3 . . . . . C 465 GLN NE2 . 18581 1 138 . 1 1 14 14 GLU H H 1 7.591 0.05 . . . . . C 466 GLU H . 18581 1 139 . 1 1 14 14 GLU HA H 1 3.822 0.05 . . . . . C 466 GLU HA . 18581 1 140 . 1 1 14 14 GLU HB2 H 1 1.924 0.05 . . . . . C 466 GLU HB2 . 18581 1 141 . 1 1 14 14 GLU HB3 H 1 2.004 0.05 . . . . . C 466 GLU HB3 . 18581 1 142 . 1 1 14 14 GLU HG2 H 1 2.297 0.05 . . . . . C 466 GLU HG2 . 18581 1 143 . 1 1 14 14 GLU HG3 H 1 2.114 0.05 . . . . . C 466 GLU HG3 . 18581 1 144 . 1 1 14 14 GLU C C 13 178.269 0.5 . . . . . C 466 GLU C . 18581 1 145 . 1 1 14 14 GLU CA C 13 58.640 0.5 . . . . . C 466 GLU CA . 18581 1 146 . 1 1 14 14 GLU CB C 13 29.583 0.5 . . . . . C 466 GLU CB . 18581 1 147 . 1 1 14 14 GLU CG C 13 36.785 0.5 . . . . . C 466 GLU CG . 18581 1 148 . 1 1 14 14 GLU N N 15 115.249 0.3 . . . . . C 466 GLU N . 18581 1 149 . 1 1 15 15 MET H H 1 7.108 0.05 . . . . . C 467 MET H . 18581 1 150 . 1 1 15 15 MET HA H 1 3.966 0.05 . . . . . C 467 MET HA . 18581 1 151 . 1 1 15 15 MET HB2 H 1 1.957 0.05 . . . . . C 467 MET HB2 . 18581 1 152 . 1 1 15 15 MET HB3 H 1 1.426 0.05 . . . . . C 467 MET HB3 . 18581 1 153 . 1 1 15 15 MET HG2 H 1 2.368 0.05 . . . . . C 467 MET HG2 . 18581 1 154 . 1 1 15 15 MET HG3 H 1 1.951 0.05 . . . . . C 467 MET HG3 . 18581 1 155 . 1 1 15 15 MET HE1 H 1 1.562 0.05 . . . . . C 467 MET HE1 . 18581 1 156 . 1 1 15 15 MET HE2 H 1 1.562 0.05 . . . . . C 467 MET HE2 . 18581 1 157 . 1 1 15 15 MET HE3 H 1 1.562 0.05 . . . . . C 467 MET HE3 . 18581 1 158 . 1 1 15 15 MET C C 13 175.684 0.5 . . . . . C 467 MET C . 18581 1 159 . 1 1 15 15 MET CA C 13 57.142 0.5 . . . . . C 467 MET CA . 18581 1 160 . 1 1 15 15 MET CB C 13 34.128 0.5 . . . . . C 467 MET CB . 18581 1 161 . 1 1 15 15 MET CG C 13 31.777 0.5 . . . . . C 467 MET CG . 18581 1 162 . 1 1 15 15 MET CE C 13 17.729 0.5 . . . . . C 467 MET CE . 18581 1 163 . 1 1 15 15 MET N N 15 116.395 0.3 . . . . . C 467 MET N . 18581 1 164 . 1 1 16 16 PHE H H 1 8.013 0.05 . . . . . C 468 PHE H . 18581 1 165 . 1 1 16 16 PHE HA H 1 5.006 0.05 . . . . . C 468 PHE HA . 18581 1 166 . 1 1 16 16 PHE HB2 H 1 2.961 0.05 . . . . . C 468 PHE HB2 . 18581 1 167 . 1 1 16 16 PHE HB3 H 1 2.763 0.05 . . . . . C 468 PHE HB3 . 18581 1 168 . 1 1 16 16 PHE HD1 H 1 7.291 0.05 . . . . . C 468 PHE HD1 . 18581 1 169 . 1 1 16 16 PHE HD2 H 1 7.291 0.05 . . . . . C 468 PHE HD2 . 18581 1 170 . 1 1 16 16 PHE HE1 H 1 7.258 0.05 . . . . . C 468 PHE HE1 . 18581 1 171 . 1 1 16 16 PHE HE2 H 1 7.258 0.05 . . . . . C 468 PHE HE2 . 18581 1 172 . 1 1 16 16 PHE HZ H 1 7.242 0.05 . . . . . C 468 PHE HZ . 18581 1 173 . 1 1 16 16 PHE C C 13 177.991 0.5 . . . . . C 468 PHE C . 18581 1 174 . 1 1 16 16 PHE CA C 13 54.842 0.5 . . . . . C 468 PHE CA . 18581 1 175 . 1 1 16 16 PHE CB C 13 39.224 0.5 . . . . . C 468 PHE CB . 18581 1 176 . 1 1 16 16 PHE CD1 C 13 131.819 0.5 . . . . . C 468 PHE CD1 . 18581 1 177 . 1 1 16 16 PHE CD2 C 13 131.819 0.5 . . . . . C 468 PHE CD2 . 18581 1 178 . 1 1 16 16 PHE CE1 C 13 129.731 0.5 . . . . . C 468 PHE CE1 . 18581 1 179 . 1 1 16 16 PHE CE2 C 13 129.731 0.5 . . . . . C 468 PHE CE2 . 18581 1 180 . 1 1 16 16 PHE CZ C 13 131.798 0.5 . . . . . C 468 PHE CZ . 18581 1 181 . 1 1 16 16 PHE N N 15 116.963 0.3 . . . . . C 468 PHE N . 18581 1 182 . 1 1 17 17 PRO HA H 1 4.550 0.05 . . . . . C 469 PRO HA . 18581 1 183 . 1 1 17 17 PRO HB2 H 1 1.937 0.05 . . . . . C 469 PRO HB2 . 18581 1 184 . 1 1 17 17 PRO HB3 H 1 2.310 0.05 . . . . . C 469 PRO HB3 . 18581 1 185 . 1 1 17 17 PRO HD2 H 1 3.546 0.05 . . . . . C 469 PRO HD2 . 18581 1 186 . 1 1 17 17 PRO HD3 H 1 3.225 0.05 . . . . . C 469 PRO HD3 . 18581 1 187 . 1 1 17 17 PRO C C 13 177.991 0.5 . . . . . C 469 PRO C . 18581 1 188 . 1 1 17 17 PRO CA C 13 64.672 0.5 . . . . . C 469 PRO CA . 18581 1 189 . 1 1 17 17 PRO CB C 13 31.698 0.5 . . . . . C 469 PRO CB . 18581 1 190 . 1 1 17 17 PRO CG C 13 27.083 0.5 . . . . . C 469 PRO CG . 18581 1 191 . 1 1 17 17 PRO CD C 13 49.975 0.5 . . . . . C 469 PRO CD . 18581 1 192 . 1 1 18 18 GLN H H 1 9.008 0.05 . . . . . C 470 GLN H . 18581 1 193 . 1 1 18 18 GLN HA H 1 4.288 0.05 . . . . . C 470 GLN HA . 18581 1 194 . 1 1 18 18 GLN HB2 H 1 2.064 0.05 . . . . . C 470 GLN HB2 . 18581 1 195 . 1 1 18 18 GLN HB3 H 1 2.064 0.05 . . . . . C 470 GLN HB3 . 18581 1 196 . 1 1 18 18 GLN HG2 H 1 2.495 0.05 . . . . . C 470 GLN HG2 . 18581 1 197 . 1 1 18 18 GLN HG3 H 1 2.296 0.05 . . . . . C 470 GLN HG3 . 18581 1 198 . 1 1 18 18 GLN HE21 H 1 6.884 0.05 . . . . . C 470 GLN HE21 . 18581 1 199 . 1 1 18 18 GLN HE22 H 1 7.627 0.05 . . . . . C 470 GLN HE22 . 18581 1 200 . 1 1 18 18 GLN C C 13 176.176 0.5 . . . . . C 470 GLN C . 18581 1 201 . 1 1 18 18 GLN CA C 13 56.395 0.5 . . . . . C 470 GLN CA . 18581 1 202 . 1 1 18 18 GLN CB C 13 27.953 0.5 . . . . . C 470 GLN CB . 18581 1 203 . 1 1 18 18 GLN CG C 13 33.913 0.5 . . . . . C 470 GLN CG . 18581 1 204 . 1 1 18 18 GLN N N 15 116.710 0.3 . . . . . C 470 GLN N . 18581 1 205 . 1 1 18 18 GLN NE2 N 15 111.462 0.3 . . . . . C 470 GLN NE2 . 18581 1 206 . 1 1 19 19 VAL H H 1 7.794 0.05 . . . . . C 471 VAL H . 18581 1 207 . 1 1 19 19 VAL HA H 1 4.163 0.05 . . . . . C 471 VAL HA . 18581 1 208 . 1 1 19 19 VAL HB H 1 2.000 0.05 . . . . . C 471 VAL HB . 18581 1 209 . 1 1 19 19 VAL HG11 H 1 0.732 0.05 . . . . . C 471 VAL HG11 . 18581 1 210 . 1 1 19 19 VAL HG12 H 1 0.732 0.05 . . . . . C 471 VAL HG12 . 18581 1 211 . 1 1 19 19 VAL HG13 H 1 0.732 0.05 . . . . . C 471 VAL HG13 . 18581 1 212 . 1 1 19 19 VAL HG21 H 1 0.857 0.05 . . . . . C 471 VAL HG21 . 18581 1 213 . 1 1 19 19 VAL HG22 H 1 0.857 0.05 . . . . . C 471 VAL HG22 . 18581 1 214 . 1 1 19 19 VAL HG23 H 1 0.857 0.05 . . . . . C 471 VAL HG23 . 18581 1 215 . 1 1 19 19 VAL CA C 13 59.856 0.5 . . . . . C 471 VAL CA . 18581 1 216 . 1 1 19 19 VAL CB C 13 31.904 0.5 . . . . . C 471 VAL CB . 18581 1 217 . 1 1 19 19 VAL CG1 C 13 21.696 0.5 . . . . . C 471 VAL CG1 . 18581 1 218 . 1 1 19 19 VAL CG2 C 13 21.269 0.5 . . . . . C 471 VAL CG2 . 18581 1 219 . 1 1 19 19 VAL N N 15 123.646 0.3 . . . . . C 471 VAL N . 18581 1 220 . 1 1 20 20 PRO HA H 1 4.350 0.05 . . . . . C 472 PRO HA . 18581 1 221 . 1 1 20 20 PRO HB2 H 1 1.945 0.05 . . . . . C 472 PRO HB2 . 18581 1 222 . 1 1 20 20 PRO HB3 H 1 1.945 0.05 . . . . . C 472 PRO HB3 . 18581 1 223 . 1 1 20 20 PRO HG2 H 1 1.569 0.05 . . . . . C 472 PRO HG2 . 18581 1 224 . 1 1 20 20 PRO HG3 H 1 1.569 0.05 . . . . . C 472 PRO HG3 . 18581 1 225 . 1 1 20 20 PRO HD2 H 1 4.143 0.05 . . . . . C 472 PRO HD2 . 18581 1 226 . 1 1 20 20 PRO HD3 H 1 3.387 0.05 . . . . . C 472 PRO HD3 . 18581 1 227 . 1 1 20 20 PRO C C 13 177.616 0.5 . . . . . C 472 PRO C . 18581 1 228 . 1 1 20 20 PRO CA C 13 63.024 0.5 . . . . . C 472 PRO CA . 18581 1 229 . 1 1 20 20 PRO CB C 13 32.696 0.5 . . . . . C 472 PRO CB . 18581 1 230 . 1 1 20 20 PRO CG C 13 27.575 0.5 . . . . . C 472 PRO CG . 18581 1 231 . 1 1 20 20 PRO CD C 13 51.089 0.5 . . . . . C 472 PRO CD . 18581 1 232 . 1 1 21 21 TYR H H 1 8.869 0.05 . . . . . C 473 TYR H . 18581 1 233 . 1 1 21 21 TYR HA H 1 3.716 0.05 . . . . . C 473 TYR HA . 18581 1 234 . 1 1 21 21 TYR HB2 H 1 3.109 0.05 . . . . . C 473 TYR HB2 . 18581 1 235 . 1 1 21 21 TYR HB3 H 1 2.925 0.05 . . . . . C 473 TYR HB3 . 18581 1 236 . 1 1 21 21 TYR HD1 H 1 6.807 0.05 . . . . . C 473 TYR HD1 . 18581 1 237 . 1 1 21 21 TYR HD2 H 1 6.807 0.05 . . . . . C 473 TYR HD2 . 18581 1 238 . 1 1 21 21 TYR HE1 H 1 6.377 0.05 . . . . . C 473 TYR HE1 . 18581 1 239 . 1 1 21 21 TYR HE2 H 1 6.377 0.05 . . . . . C 473 TYR HE2 . 18581 1 240 . 1 1 21 21 TYR C C 13 176.954 0.5 . . . . . C 473 TYR C . 18581 1 241 . 1 1 21 21 TYR CA C 13 62.552 0.5 . . . . . C 473 TYR CA . 18581 1 242 . 1 1 21 21 TYR CB C 13 38.861 0.5 . . . . . C 473 TYR CB . 18581 1 243 . 1 1 21 21 TYR CD1 C 13 132.688 0.5 . . . . . C 473 TYR CD1 . 18581 1 244 . 1 1 21 21 TYR CD2 C 13 132.688 0.5 . . . . . C 473 TYR CD2 . 18581 1 245 . 1 1 21 21 TYR CE1 C 13 117.881 0.5 . . . . . C 473 TYR CE1 . 18581 1 246 . 1 1 21 21 TYR CE2 C 13 117.881 0.5 . . . . . C 473 TYR CE2 . 18581 1 247 . 1 1 21 21 TYR N N 15 126.248 0.3 . . . . . C 473 TYR N . 18581 1 248 . 1 1 22 22 HIS H H 1 8.683 0.05 . . . . . C 474 HIS H . 18581 1 249 . 1 1 22 22 HIS HA H 1 4.044 0.05 . . . . . C 474 HIS HA . 18581 1 250 . 1 1 22 22 HIS HB2 H 1 3.115 0.05 . . . . . C 474 HIS HB2 . 18581 1 251 . 1 1 22 22 HIS HB3 H 1 3.115 0.05 . . . . . C 474 HIS HB3 . 18581 1 252 . 1 1 22 22 HIS HD2 H 1 6.933 0.05 . . . . . C 474 HIS HD2 . 18581 1 253 . 1 1 22 22 HIS HE1 H 1 7.720 0.05 . . . . . C 474 HIS HE1 . 18581 1 254 . 1 1 22 22 HIS C C 13 177.602 0.5 . . . . . C 474 HIS C . 18581 1 255 . 1 1 22 22 HIS CA C 13 59.205 0.5 . . . . . C 474 HIS CA . 18581 1 256 . 1 1 22 22 HIS CB C 13 29.168 0.5 . . . . . C 474 HIS CB . 18581 1 257 . 1 1 22 22 HIS CD2 C 13 118.987 0.5 . . . . . C 474 HIS CD2 . 18581 1 258 . 1 1 22 22 HIS CE1 C 13 138.996 0.5 . . . . . C 474 HIS CE1 . 18581 1 259 . 1 1 22 22 HIS N N 15 113.562 0.3 . . . . . C 474 HIS N . 18581 1 260 . 1 1 23 23 LEU H H 1 6.542 0.05 . . . . . C 475 LEU H . 18581 1 261 . 1 1 23 23 LEU HA H 1 3.945 0.05 . . . . . C 475 LEU HA . 18581 1 262 . 1 1 23 23 LEU HB2 H 1 1.507 0.05 . . . . . C 475 LEU HB2 . 18581 1 263 . 1 1 23 23 LEU HB3 H 1 1.122 0.05 . . . . . C 475 LEU HB3 . 18581 1 264 . 1 1 23 23 LEU HG H 1 0.750 0.05 . . . . . C 475 LEU HG . 18581 1 265 . 1 1 23 23 LEU HD11 H 1 0.692 0.05 . . . . . C 475 LEU HD11 . 18581 1 266 . 1 1 23 23 LEU HD12 H 1 0.692 0.05 . . . . . C 475 LEU HD12 . 18581 1 267 . 1 1 23 23 LEU HD13 H 1 0.692 0.05 . . . . . C 475 LEU HD13 . 18581 1 268 . 1 1 23 23 LEU HD21 H 1 0.759 0.05 . . . . . C 475 LEU HD21 . 18581 1 269 . 1 1 23 23 LEU HD22 H 1 0.759 0.05 . . . . . C 475 LEU HD22 . 18581 1 270 . 1 1 23 23 LEU HD23 H 1 0.759 0.05 . . . . . C 475 LEU HD23 . 18581 1 271 . 1 1 23 23 LEU C C 13 179.521 0.5 . . . . . C 475 LEU C . 18581 1 272 . 1 1 23 23 LEU CA C 13 56.665 0.5 . . . . . C 475 LEU CA . 18581 1 273 . 1 1 23 23 LEU CB C 13 41.257 0.5 . . . . . C 475 LEU CB . 18581 1 274 . 1 1 23 23 LEU CG C 13 26.504 0.5 . . . . . C 475 LEU CG . 18581 1 275 . 1 1 23 23 LEU CD1 C 13 22.098 0.5 . . . . . C 475 LEU CD1 . 18581 1 276 . 1 1 23 23 LEU CD2 C 13 25.297 0.5 . . . . . C 475 LEU CD2 . 18581 1 277 . 1 1 23 23 LEU N N 15 119.401 0.3 . . . . . C 475 LEU N . 18581 1 278 . 1 1 24 24 VAL H H 1 7.182 0.05 . . . . . C 476 VAL H . 18581 1 279 . 1 1 24 24 VAL HA H 1 3.157 0.05 . . . . . C 476 VAL HA . 18581 1 280 . 1 1 24 24 VAL HB H 1 1.930 0.05 . . . . . C 476 VAL HB . 18581 1 281 . 1 1 24 24 VAL HG11 H 1 0.764 0.05 . . . . . C 476 VAL HG11 . 18581 1 282 . 1 1 24 24 VAL HG12 H 1 0.764 0.05 . . . . . C 476 VAL HG12 . 18581 1 283 . 1 1 24 24 VAL HG13 H 1 0.764 0.05 . . . . . C 476 VAL HG13 . 18581 1 284 . 1 1 24 24 VAL HG21 H 1 0.815 0.05 . . . . . C 476 VAL HG21 . 18581 1 285 . 1 1 24 24 VAL HG22 H 1 0.815 0.05 . . . . . C 476 VAL HG22 . 18581 1 286 . 1 1 24 24 VAL HG23 H 1 0.815 0.05 . . . . . C 476 VAL HG23 . 18581 1 287 . 1 1 24 24 VAL C C 13 177.081 0.5 . . . . . C 476 VAL C . 18581 1 288 . 1 1 24 24 VAL CA C 13 66.861 0.5 . . . . . C 476 VAL CA . 18581 1 289 . 1 1 24 24 VAL CB C 13 31.904 0.5 . . . . . C 476 VAL CB . 18581 1 290 . 1 1 24 24 VAL CG1 C 13 22.666 0.5 . . . . . C 476 VAL CG1 . 18581 1 291 . 1 1 24 24 VAL CG2 C 13 22.120 0.5 . . . . . C 476 VAL CG2 . 18581 1 292 . 1 1 24 24 VAL N N 15 121.166 0.3 . . . . . C 476 VAL N . 18581 1 293 . 1 1 25 25 LEU H H 1 8.054 0.05 . . . . . C 477 LEU H . 18581 1 294 . 1 1 25 25 LEU HA H 1 3.651 0.05 . . . . . C 477 LEU HA . 18581 1 295 . 1 1 25 25 LEU HB2 H 1 1.372 0.05 . . . . . C 477 LEU HB2 . 18581 1 296 . 1 1 25 25 LEU HB3 H 1 0.854 0.05 . . . . . C 477 LEU HB3 . 18581 1 297 . 1 1 25 25 LEU HG H 1 1.306 0.05 . . . . . C 477 LEU HG . 18581 1 298 . 1 1 25 25 LEU HD11 H 1 0.795 0.05 . . . . . C 477 LEU HD11 . 18581 1 299 . 1 1 25 25 LEU HD12 H 1 0.795 0.05 . . . . . C 477 LEU HD12 . 18581 1 300 . 1 1 25 25 LEU HD13 H 1 0.795 0.05 . . . . . C 477 LEU HD13 . 18581 1 301 . 1 1 25 25 LEU HD21 H 1 0.699 0.05 . . . . . C 477 LEU HD21 . 18581 1 302 . 1 1 25 25 LEU HD22 H 1 0.699 0.05 . . . . . C 477 LEU HD22 . 18581 1 303 . 1 1 25 25 LEU HD23 H 1 0.699 0.05 . . . . . C 477 LEU HD23 . 18581 1 304 . 1 1 25 25 LEU C C 13 178.115 0.5 . . . . . C 477 LEU C . 18581 1 305 . 1 1 25 25 LEU CA C 13 57.911 0.5 . . . . . C 477 LEU CA . 18581 1 306 . 1 1 25 25 LEU CB C 13 41.541 0.5 . . . . . C 477 LEU CB . 18581 1 307 . 1 1 25 25 LEU CG C 13 26.648 0.5 . . . . . C 477 LEU CG . 18581 1 308 . 1 1 25 25 LEU CD1 C 13 24.855 0.5 . . . . . C 477 LEU CD1 . 18581 1 309 . 1 1 25 25 LEU CD2 C 13 23.486 0.5 . . . . . C 477 LEU CD2 . 18581 1 310 . 1 1 25 25 LEU N N 15 118.919 0.3 . . . . . C 477 LEU N . 18581 1 311 . 1 1 26 26 GLN H H 1 7.525 0.05 . . . . . C 478 GLN H . 18581 1 312 . 1 1 26 26 GLN HA H 1 3.853 0.05 . . . . . C 478 GLN HA . 18581 1 313 . 1 1 26 26 GLN HB2 H 1 2.034 0.05 . . . . . C 478 GLN HB2 . 18581 1 314 . 1 1 26 26 GLN HB3 H 1 2.034 0.05 . . . . . C 478 GLN HB3 . 18581 1 315 . 1 1 26 26 GLN HG2 H 1 2.296 0.05 . . . . . C 478 GLN HG2 . 18581 1 316 . 1 1 26 26 GLN HG3 H 1 2.296 0.05 . . . . . C 478 GLN HG3 . 18581 1 317 . 1 1 26 26 GLN HE21 H 1 6.745 0.05 . . . . . C 478 GLN HE21 . 18581 1 318 . 1 1 26 26 GLN HE22 H 1 7.402 0.05 . . . . . C 478 GLN HE22 . 18581 1 319 . 1 1 26 26 GLN C C 13 178.203 0.5 . . . . . C 478 GLN C . 18581 1 320 . 1 1 26 26 GLN CA C 13 58.842 0.5 . . . . . C 478 GLN CA . 18581 1 321 . 1 1 26 26 GLN CB C 13 28.894 0.5 . . . . . C 478 GLN CB . 18581 1 322 . 1 1 26 26 GLN CG C 13 34.053 0.5 . . . . . C 478 GLN CG . 18581 1 323 . 1 1 26 26 GLN N N 15 115.648 0.3 . . . . . C 478 GLN N . 18581 1 324 . 1 1 26 26 GLN NE2 N 15 110.715 0.3 . . . . . C 478 GLN NE2 . 18581 1 325 . 1 1 27 27 ASP H H 1 7.378 0.05 . . . . . C 479 ASP H . 18581 1 326 . 1 1 27 27 ASP HA H 1 4.426 0.05 . . . . . C 479 ASP HA . 18581 1 327 . 1 1 27 27 ASP HB2 H 1 2.529 0.05 . . . . . C 479 ASP HB2 . 18581 1 328 . 1 1 27 27 ASP HB3 H 1 2.453 0.05 . . . . . C 479 ASP HB3 . 18581 1 329 . 1 1 27 27 ASP C C 13 178.533 0.5 . . . . . C 479 ASP C . 18581 1 330 . 1 1 27 27 ASP CA C 13 58.388 0.5 . . . . . C 479 ASP CA . 18581 1 331 . 1 1 27 27 ASP CB C 13 43.200 0.5 . . . . . C 479 ASP CB . 18581 1 332 . 1 1 27 27 ASP N N 15 119.287 0.3 . . . . . C 479 ASP N . 18581 1 333 . 1 1 28 28 LEU H H 1 8.391 0.05 . . . . . C 480 LEU H . 18581 1 334 . 1 1 28 28 LEU HA H 1 4.288 0.05 . . . . . C 480 LEU HA . 18581 1 335 . 1 1 28 28 LEU HB2 H 1 1.223 0.05 . . . . . C 480 LEU HB2 . 18581 1 336 . 1 1 28 28 LEU HB3 H 1 1.775 0.05 . . . . . C 480 LEU HB3 . 18581 1 337 . 1 1 28 28 LEU HG H 1 0.651 0.05 . . . . . C 480 LEU HG . 18581 1 338 . 1 1 28 28 LEU HD11 H 1 0.652 0.05 . . . . . C 480 LEU HD11 . 18581 1 339 . 1 1 28 28 LEU HD12 H 1 0.652 0.05 . . . . . C 480 LEU HD12 . 18581 1 340 . 1 1 28 28 LEU HD13 H 1 0.652 0.05 . . . . . C 480 LEU HD13 . 18581 1 341 . 1 1 28 28 LEU HD21 H 1 0.681 0.05 . . . . . C 480 LEU HD21 . 18581 1 342 . 1 1 28 28 LEU HD22 H 1 0.681 0.05 . . . . . C 480 LEU HD22 . 18581 1 343 . 1 1 28 28 LEU HD23 H 1 0.681 0.05 . . . . . C 480 LEU HD23 . 18581 1 344 . 1 1 28 28 LEU C C 13 180.062 0.5 . . . . . C 480 LEU C . 18581 1 345 . 1 1 28 28 LEU CA C 13 56.395 0.5 . . . . . C 480 LEU CA . 18581 1 346 . 1 1 28 28 LEU CB C 13 43.292 0.5 . . . . . C 480 LEU CB . 18581 1 347 . 1 1 28 28 LEU CG C 13 26.589 0.5 . . . . . C 480 LEU CG . 18581 1 348 . 1 1 28 28 LEU CD1 C 13 26.528 0.5 . . . . . C 480 LEU CD1 . 18581 1 349 . 1 1 28 28 LEU CD2 C 13 23.823 0.5 . . . . . C 480 LEU CD2 . 18581 1 350 . 1 1 28 28 LEU N N 15 119.364 0.3 . . . . . C 480 LEU N . 18581 1 351 . 1 1 29 29 GLN H H 1 8.013 0.05 . . . . . C 481 GLN H . 18581 1 352 . 1 1 29 29 GLN HA H 1 3.793 0.05 . . . . . C 481 GLN HA . 18581 1 353 . 1 1 29 29 GLN HG2 H 1 2.495 0.05 . . . . . C 481 GLN HG2 . 18581 1 354 . 1 1 29 29 GLN HG3 H 1 2.296 0.05 . . . . . C 481 GLN HG3 . 18581 1 355 . 1 1 29 29 GLN HE21 H 1 6.742 0.05 . . . . . C 481 GLN HE21 . 18581 1 356 . 1 1 29 29 GLN HE22 H 1 7.047 0.05 . . . . . C 481 GLN HE22 . 18581 1 357 . 1 1 29 29 GLN C C 13 177.384 0.5 . . . . . C 481 GLN C . 18581 1 358 . 1 1 29 29 GLN CA C 13 58.640 0.5 . . . . . C 481 GLN CA . 18581 1 359 . 1 1 29 29 GLN CG C 13 33.913 0.5 . . . . . C 481 GLN CG . 18581 1 360 . 1 1 29 29 GLN N N 15 116.963 0.3 . . . . . C 481 GLN N . 18581 1 361 . 1 1 29 29 GLN NE2 N 15 110.170 0.3 . . . . . C 481 GLN NE2 . 18581 1 362 . 1 1 30 30 LEU H H 1 7.219 0.05 . . . . . C 482 LEU H . 18581 1 363 . 1 1 30 30 LEU HA H 1 4.288 0.05 . . . . . C 482 LEU HA . 18581 1 364 . 1 1 30 30 LEU HB2 H 1 1.965 0.05 . . . . . C 482 LEU HB2 . 18581 1 365 . 1 1 30 30 LEU HB3 H 1 1.579 0.05 . . . . . C 482 LEU HB3 . 18581 1 366 . 1 1 30 30 LEU HG H 1 1.662 0.05 . . . . . C 482 LEU HG . 18581 1 367 . 1 1 30 30 LEU HD11 H 1 0.876 0.05 . . . . . C 482 LEU HD11 . 18581 1 368 . 1 1 30 30 LEU HD12 H 1 0.876 0.05 . . . . . C 482 LEU HD12 . 18581 1 369 . 1 1 30 30 LEU HD13 H 1 0.876 0.05 . . . . . C 482 LEU HD13 . 18581 1 370 . 1 1 30 30 LEU HD21 H 1 0.797 0.05 . . . . . C 482 LEU HD21 . 18581 1 371 . 1 1 30 30 LEU HD22 H 1 0.797 0.05 . . . . . C 482 LEU HD22 . 18581 1 372 . 1 1 30 30 LEU HD23 H 1 0.797 0.05 . . . . . C 482 LEU HD23 . 18581 1 373 . 1 1 30 30 LEU C C 13 179.073 0.5 . . . . . C 482 LEU C . 18581 1 374 . 1 1 30 30 LEU CA C 13 56.395 0.5 . . . . . C 482 LEU CA . 18581 1 375 . 1 1 30 30 LEU CB C 13 42.378 0.5 . . . . . C 482 LEU CB . 18581 1 376 . 1 1 30 30 LEU CG C 13 26.805 0.5 . . . . . C 482 LEU CG . 18581 1 377 . 1 1 30 30 LEU CD1 C 13 24.881 0.5 . . . . . C 482 LEU CD1 . 18581 1 378 . 1 1 30 30 LEU CD2 C 13 22.987 0.5 . . . . . C 482 LEU CD2 . 18581 1 379 . 1 1 30 30 LEU N N 15 117.374 0.3 . . . . . C 482 LEU N . 18581 1 380 . 1 1 31 31 THR H H 1 8.867 0.05 . . . . . C 483 THR H . 18581 1 381 . 1 1 31 31 THR HA H 1 3.903 0.05 . . . . . C 483 THR HA . 18581 1 382 . 1 1 31 31 THR HB H 1 4.095 0.05 . . . . . C 483 THR HB . 18581 1 383 . 1 1 31 31 THR HG21 H 1 1.213 0.05 . . . . . C 483 THR HG21 . 18581 1 384 . 1 1 31 31 THR HG22 H 1 1.213 0.05 . . . . . C 483 THR HG22 . 18581 1 385 . 1 1 31 31 THR HG23 H 1 1.213 0.05 . . . . . C 483 THR HG23 . 18581 1 386 . 1 1 31 31 THR C C 13 175.360 0.5 . . . . . C 483 THR C . 18581 1 387 . 1 1 31 31 THR CA C 13 63.125 0.5 . . . . . C 483 THR CA . 18581 1 388 . 1 1 31 31 THR CB C 13 69.738 0.5 . . . . . C 483 THR CB . 18581 1 389 . 1 1 31 31 THR CG2 C 13 21.991 0.5 . . . . . C 483 THR CG2 . 18581 1 390 . 1 1 31 31 THR N N 15 110.969 0.3 . . . . . C 483 THR N . 18581 1 391 . 1 1 32 32 ARG H H 1 8.971 0.05 . . . . . C 484 ARG H . 18581 1 392 . 1 1 32 32 ARG HA H 1 3.583 0.05 . . . . . C 484 ARG HA . 18581 1 393 . 1 1 32 32 ARG HB2 H 1 1.934 0.05 . . . . . C 484 ARG HB2 . 18581 1 394 . 1 1 32 32 ARG HB3 H 1 1.934 0.05 . . . . . C 484 ARG HB3 . 18581 1 395 . 1 1 32 32 ARG HG2 H 1 1.425 0.05 . . . . . C 484 ARG HG2 . 18581 1 396 . 1 1 32 32 ARG HG3 H 1 1.509 0.05 . . . . . C 484 ARG HG3 . 18581 1 397 . 1 1 32 32 ARG HD2 H 1 3.187 0.05 . . . . . C 484 ARG HD2 . 18581 1 398 . 1 1 32 32 ARG HD3 H 1 3.187 0.05 . . . . . C 484 ARG HD3 . 18581 1 399 . 1 1 32 32 ARG C C 13 175.526 0.5 . . . . . C 484 ARG C . 18581 1 400 . 1 1 32 32 ARG CA C 13 56.056 0.5 . . . . . C 484 ARG CA . 18581 1 401 . 1 1 32 32 ARG CB C 13 27.295 0.5 . . . . . C 484 ARG CB . 18581 1 402 . 1 1 32 32 ARG CG C 13 27.218 0.5 . . . . . C 484 ARG CG . 18581 1 403 . 1 1 32 32 ARG CD C 13 42.966 0.5 . . . . . C 484 ARG CD . 18581 1 404 . 1 1 32 32 ARG N N 15 117.708 0.3 . . . . . C 484 ARG N . 18581 1 405 . 1 1 33 33 SER H H 1 7.971 0.05 . . . . . C 485 SER H . 18581 1 406 . 1 1 33 33 SER HA H 1 4.739 0.05 . . . . . C 485 SER HA . 18581 1 407 . 1 1 33 33 SER HB2 H 1 3.787 0.05 . . . . . C 485 SER HB2 . 18581 1 408 . 1 1 33 33 SER HB3 H 1 3.298 0.05 . . . . . C 485 SER HB3 . 18581 1 409 . 1 1 33 33 SER C C 13 174.306 0.5 . . . . . C 485 SER C . 18581 1 410 . 1 1 33 33 SER CA C 13 56.313 0.5 . . . . . C 485 SER CA . 18581 1 411 . 1 1 33 33 SER CB C 13 64.380 0.5 . . . . . C 485 SER CB . 18581 1 412 . 1 1 33 33 SER N N 15 111.144 0.3 . . . . . C 485 SER N . 18581 1 413 . 1 1 34 34 VAL H H 1 8.973 0.05 . . . . . C 486 VAL H . 18581 1 414 . 1 1 34 34 VAL HA H 1 3.498 0.05 . . . . . C 486 VAL HA . 18581 1 415 . 1 1 34 34 VAL HB H 1 1.930 0.05 . . . . . C 486 VAL HB . 18581 1 416 . 1 1 34 34 VAL HG11 H 1 1.064 0.05 . . . . . C 486 VAL HG11 . 18581 1 417 . 1 1 34 34 VAL HG12 H 1 1.064 0.05 . . . . . C 486 VAL HG12 . 18581 1 418 . 1 1 34 34 VAL HG13 H 1 1.064 0.05 . . . . . C 486 VAL HG13 . 18581 1 419 . 1 1 34 34 VAL HG21 H 1 0.830 0.05 . . . . . C 486 VAL HG21 . 18581 1 420 . 1 1 34 34 VAL HG22 H 1 0.830 0.05 . . . . . C 486 VAL HG22 . 18581 1 421 . 1 1 34 34 VAL HG23 H 1 0.830 0.05 . . . . . C 486 VAL HG23 . 18581 1 422 . 1 1 34 34 VAL C C 13 178.550 0.5 . . . . . C 486 VAL C . 18581 1 423 . 1 1 34 34 VAL CA C 13 66.214 0.5 . . . . . C 486 VAL CA . 18581 1 424 . 1 1 34 34 VAL CB C 13 31.904 0.5 . . . . . C 486 VAL CB . 18581 1 425 . 1 1 34 34 VAL CG1 C 13 22.590 0.5 . . . . . C 486 VAL CG1 . 18581 1 426 . 1 1 34 34 VAL CG2 C 13 20.663 0.5 . . . . . C 486 VAL CG2 . 18581 1 427 . 1 1 34 34 VAL N N 15 130.478 0.3 . . . . . C 486 VAL N . 18581 1 428 . 1 1 35 35 GLU H H 1 8.835 0.05 . . . . . C 487 GLU H . 18581 1 429 . 1 1 35 35 GLU HA H 1 3.874 0.05 . . . . . C 487 GLU HA . 18581 1 430 . 1 1 35 35 GLU HB2 H 1 1.924 0.05 . . . . . C 487 GLU HB2 . 18581 1 431 . 1 1 35 35 GLU HB3 H 1 1.924 0.05 . . . . . C 487 GLU HB3 . 18581 1 432 . 1 1 35 35 GLU HG2 H 1 2.297 0.05 . . . . . C 487 GLU HG2 . 18581 1 433 . 1 1 35 35 GLU HG3 H 1 2.297 0.05 . . . . . C 487 GLU HG3 . 18581 1 434 . 1 1 35 35 GLU C C 13 178.556 0.5 . . . . . C 487 GLU C . 18581 1 435 . 1 1 35 35 GLU CA C 13 60.820 0.5 . . . . . C 487 GLU CA . 18581 1 436 . 1 1 35 35 GLU CB C 13 29.583 0.5 . . . . . C 487 GLU CB . 18581 1 437 . 1 1 35 35 GLU CG C 13 36.785 0.5 . . . . . C 487 GLU CG . 18581 1 438 . 1 1 35 35 GLU N N 15 123.403 0.3 . . . . . C 487 GLU N . 18581 1 439 . 1 1 36 36 ILE H H 1 7.842 0.05 . . . . . C 488 ILE H . 18581 1 440 . 1 1 36 36 ILE HA H 1 4.128 0.05 . . . . . C 488 ILE HA . 18581 1 441 . 1 1 36 36 ILE HB H 1 1.556 0.05 . . . . . C 488 ILE HB . 18581 1 442 . 1 1 36 36 ILE HG12 H 1 1.146 0.05 . . . . . C 488 ILE HG12 . 18581 1 443 . 1 1 36 36 ILE HG13 H 1 1.146 0.05 . . . . . C 488 ILE HG13 . 18581 1 444 . 1 1 36 36 ILE HG21 H 1 0.937 0.05 . . . . . C 488 ILE HG21 . 18581 1 445 . 1 1 36 36 ILE HG22 H 1 0.937 0.05 . . . . . C 488 ILE HG22 . 18581 1 446 . 1 1 36 36 ILE HG23 H 1 0.937 0.05 . . . . . C 488 ILE HG23 . 18581 1 447 . 1 1 36 36 ILE HD11 H 1 0.832 0.05 . . . . . C 488 ILE HD11 . 18581 1 448 . 1 1 36 36 ILE HD12 H 1 0.832 0.05 . . . . . C 488 ILE HD12 . 18581 1 449 . 1 1 36 36 ILE HD13 H 1 0.832 0.05 . . . . . C 488 ILE HD13 . 18581 1 450 . 1 1 36 36 ILE C C 13 178.629 0.5 . . . . . C 488 ILE C . 18581 1 451 . 1 1 36 36 ILE CA C 13 64.200 0.5 . . . . . C 488 ILE CA . 18581 1 452 . 1 1 36 36 ILE CB C 13 38.499 0.5 . . . . . C 488 ILE CB . 18581 1 453 . 1 1 36 36 ILE CG1 C 13 28.33 0.5 . . . . . C 488 ILE CG1 . 18581 1 454 . 1 1 36 36 ILE CG2 C 13 17.729 0.5 . . . . . C 488 ILE CG2 . 18581 1 455 . 1 1 36 36 ILE CD1 C 13 11.933 0.5 . . . . . C 488 ILE CD1 . 18581 1 456 . 1 1 36 36 ILE N N 15 119.851 0.3 . . . . . C 488 ILE N . 18581 1 457 . 1 1 37 37 THR H H 1 8.139 0.05 . . . . . C 489 THR H . 18581 1 458 . 1 1 37 37 THR HA H 1 4.192 0.05 . . . . . C 489 THR HA . 18581 1 459 . 1 1 37 37 THR HB H 1 3.877 0.05 . . . . . C 489 THR HB . 18581 1 460 . 1 1 37 37 THR HG21 H 1 0.888 0.05 . . . . . C 489 THR HG21 . 18581 1 461 . 1 1 37 37 THR HG22 H 1 0.888 0.05 . . . . . C 489 THR HG22 . 18581 1 462 . 1 1 37 37 THR HG23 H 1 0.888 0.05 . . . . . C 489 THR HG23 . 18581 1 463 . 1 1 37 37 THR C C 13 176.011 0.5 . . . . . C 489 THR C . 18581 1 464 . 1 1 37 37 THR CA C 13 68.233 0.5 . . . . . C 489 THR CA . 18581 1 465 . 1 1 37 37 THR CB C 13 68.880 0.5 . . . . . C 489 THR CB . 18581 1 466 . 1 1 37 37 THR CG2 C 13 18.900 0.5 . . . . . C 489 THR CG2 . 18581 1 467 . 1 1 37 37 THR N N 15 118.037 0.3 . . . . . C 489 THR N . 18581 1 468 . 1 1 38 38 THR H H 1 8.320 0.05 . . . . . C 490 THR H . 18581 1 469 . 1 1 38 38 THR HA H 1 3.589 0.05 . . . . . C 490 THR HA . 18581 1 470 . 1 1 38 38 THR HB H 1 4.353 0.05 . . . . . C 490 THR HB . 18581 1 471 . 1 1 38 38 THR HG21 H 1 1.315 0.05 . . . . . C 490 THR HG21 . 18581 1 472 . 1 1 38 38 THR HG22 H 1 1.315 0.05 . . . . . C 490 THR HG22 . 18581 1 473 . 1 1 38 38 THR HG23 H 1 1.315 0.05 . . . . . C 490 THR HG23 . 18581 1 474 . 1 1 38 38 THR C C 13 175.245 0.5 . . . . . C 490 THR C . 18581 1 475 . 1 1 38 38 THR CA C 13 68.808 0.5 . . . . . C 490 THR CA . 18581 1 476 . 1 1 38 38 THR CB C 13 67.975 0.5 . . . . . C 490 THR CB . 18581 1 477 . 1 1 38 38 THR CG2 C 13 20.798 0.5 . . . . . C 490 THR CG2 . 18581 1 478 . 1 1 38 38 THR N N 15 117.782 0.3 . . . . . C 490 THR N . 18581 1 479 . 1 1 39 39 ASP H H 1 7.506 0.05 . . . . . C 491 ASP H . 18581 1 480 . 1 1 39 39 ASP HA H 1 4.365 0.05 . . . . . C 491 ASP HA . 18581 1 481 . 1 1 39 39 ASP HB2 H 1 2.708 0.05 . . . . . C 491 ASP HB2 . 18581 1 482 . 1 1 39 39 ASP HB3 H 1 2.559 0.05 . . . . . C 491 ASP HB3 . 18581 1 483 . 1 1 39 39 ASP C C 13 177.345 0.5 . . . . . C 491 ASP C . 18581 1 484 . 1 1 39 39 ASP CA C 13 58.101 0.5 . . . . . C 491 ASP CA . 18581 1 485 . 1 1 39 39 ASP CB C 13 40.605 0.5 . . . . . C 491 ASP CB . 18581 1 486 . 1 1 39 39 ASP N N 15 122.320 0.3 . . . . . C 491 ASP N . 18581 1 487 . 1 1 40 40 ASN H H 1 8.365 0.05 . . . . . C 492 ASN H . 18581 1 488 . 1 1 40 40 ASN HA H 1 4.200 0.05 . . . . . C 492 ASN HA . 18581 1 489 . 1 1 40 40 ASN HB2 H 1 3.187 0.05 . . . . . C 492 ASN HB2 . 18581 1 490 . 1 1 40 40 ASN HB3 H 1 2.528 0.05 . . . . . C 492 ASN HB3 . 18581 1 491 . 1 1 40 40 ASN HD21 H 1 9.603 0.05 . . . . . C 492 ASN HD21 . 18581 1 492 . 1 1 40 40 ASN HD22 H 1 6.422 0.05 . . . . . C 492 ASN HD22 . 18581 1 493 . 1 1 40 40 ASN C C 13 177.809 0.5 . . . . . C 492 ASN C . 18581 1 494 . 1 1 40 40 ASN CA C 13 55.179 0.5 . . . . . C 492 ASN CA . 18581 1 495 . 1 1 40 40 ASN CB C 13 36.729 0.5 . . . . . C 492 ASN CB . 18581 1 496 . 1 1 40 40 ASN N N 15 117.655 0.3 . . . . . C 492 ASN N . 18581 1 497 . 1 1 40 40 ASN ND2 N 15 116.410 0.3 . . . . . C 492 ASN ND2 . 18581 1 498 . 1 1 41 41 ILE H H 1 7.934 0.05 . . . . . C 493 ILE H . 18581 1 499 . 1 1 41 41 ILE HA H 1 3.495 0.05 . . . . . C 493 ILE HA . 18581 1 500 . 1 1 41 41 ILE HB H 1 1.431 0.05 . . . . . C 493 ILE HB . 18581 1 501 . 1 1 41 41 ILE HG12 H 1 0.424 0.05 . . . . . C 493 ILE HG12 . 18581 1 502 . 1 1 41 41 ILE HG13 H 1 0.424 0.05 . . . . . C 493 ILE HG13 . 18581 1 503 . 1 1 41 41 ILE HG21 H 1 0.038 0.05 . . . . . C 493 ILE HG21 . 18581 1 504 . 1 1 41 41 ILE HG22 H 1 0.038 0.05 . . . . . C 493 ILE HG22 . 18581 1 505 . 1 1 41 41 ILE HG23 H 1 0.038 0.05 . . . . . C 493 ILE HG23 . 18581 1 506 . 1 1 41 41 ILE HD11 H 1 0.424 0.05 . . . . . C 493 ILE HD11 . 18581 1 507 . 1 1 41 41 ILE HD12 H 1 0.424 0.05 . . . . . C 493 ILE HD12 . 18581 1 508 . 1 1 41 41 ILE HD13 H 1 0.424 0.05 . . . . . C 493 ILE HD13 . 18581 1 509 . 1 1 41 41 ILE C C 13 179.814 0.5 . . . . . C 493 ILE C . 18581 1 510 . 1 1 41 41 ILE CA C 13 65.314 0.5 . . . . . C 493 ILE CA . 18581 1 511 . 1 1 41 41 ILE CB C 13 38.243 0.5 . . . . . C 493 ILE CB . 18581 1 512 . 1 1 41 41 ILE CG1 C 13 30.157 0.5 . . . . . C 493 ILE CG1 . 18581 1 513 . 1 1 41 41 ILE CG2 C 13 16.479 0.5 . . . . . C 493 ILE CG2 . 18581 1 514 . 1 1 41 41 ILE CD1 C 13 14.858 0.5 . . . . . C 493 ILE CD1 . 18581 1 515 . 1 1 41 41 ILE N N 15 121.485 0.3 . . . . . C 493 ILE N . 18581 1 516 . 1 1 42 42 LEU H H 1 8.557 0.05 . . . . . C 494 LEU H . 18581 1 517 . 1 1 42 42 LEU HA H 1 3.877 0.05 . . . . . C 494 LEU HA . 18581 1 518 . 1 1 42 42 LEU HB2 H 1 1.965 0.05 . . . . . C 494 LEU HB2 . 18581 1 519 . 1 1 42 42 LEU HB3 H 1 1.463 0.05 . . . . . C 494 LEU HB3 . 18581 1 520 . 1 1 42 42 LEU HG H 1 0.951 0.05 . . . . . C 494 LEU HG . 18581 1 521 . 1 1 42 42 LEU HD11 H 1 0.959 0.05 . . . . . C 494 LEU HD11 . 18581 1 522 . 1 1 42 42 LEU HD12 H 1 0.959 0.05 . . . . . C 494 LEU HD12 . 18581 1 523 . 1 1 42 42 LEU HD13 H 1 0.959 0.05 . . . . . C 494 LEU HD13 . 18581 1 524 . 1 1 42 42 LEU HD21 H 1 0.996 0.05 . . . . . C 494 LEU HD21 . 18581 1 525 . 1 1 42 42 LEU HD22 H 1 0.996 0.05 . . . . . C 494 LEU HD22 . 18581 1 526 . 1 1 42 42 LEU HD23 H 1 0.996 0.05 . . . . . C 494 LEU HD23 . 18581 1 527 . 1 1 42 42 LEU C C 13 179.379 0.5 . . . . . C 494 LEU C . 18581 1 528 . 1 1 42 42 LEU CA C 13 58.176 0.5 . . . . . C 494 LEU CA . 18581 1 529 . 1 1 42 42 LEU CB C 13 42.378 0.5 . . . . . C 494 LEU CB . 18581 1 530 . 1 1 42 42 LEU CG C 13 25.748 0.5 . . . . . C 494 LEU CG . 18581 1 531 . 1 1 42 42 LEU CD1 C 13 25.622 0.5 . . . . . C 494 LEU CD1 . 18581 1 532 . 1 1 42 42 LEU CD2 C 13 22.937 0.5 . . . . . C 494 LEU CD2 . 18581 1 533 . 1 1 42 42 LEU N N 15 123.021 0.3 . . . . . C 494 LEU N . 18581 1 534 . 1 1 43 43 GLU H H 1 8.395 0.05 . . . . . C 495 GLU H . 18581 1 535 . 1 1 43 43 GLU HA H 1 4.237 0.05 . . . . . C 495 GLU HA . 18581 1 536 . 1 1 43 43 GLU HB2 H 1 1.774 0.05 . . . . . C 495 GLU HB2 . 18581 1 537 . 1 1 43 43 GLU HB3 H 1 1.875 0.05 . . . . . C 495 GLU HB3 . 18581 1 538 . 1 1 43 43 GLU HG2 H 1 2.205 0.05 . . . . . C 495 GLU HG2 . 18581 1 539 . 1 1 43 43 GLU HG3 H 1 2.362 0.05 . . . . . C 495 GLU HG3 . 18581 1 540 . 1 1 43 43 GLU C C 13 176.931 0.5 . . . . . C 495 GLU C . 18581 1 541 . 1 1 43 43 GLU CA C 13 54.966 0.5 . . . . . C 495 GLU CA . 18581 1 542 . 1 1 43 43 GLU CB C 13 29.825 0.5 . . . . . C 495 GLU CB . 18581 1 543 . 1 1 43 43 GLU CG C 13 36.573 0.5 . . . . . C 495 GLU CG . 18581 1 544 . 1 1 43 43 GLU N N 15 114.619 0.3 . . . . . C 495 GLU N . 18581 1 545 . 1 1 44 44 GLY H H 1 7.645 0.05 . . . . . C 496 GLY H . 18581 1 546 . 1 1 44 44 GLY HA2 H 1 3.931 0.05 . . . . . C 496 GLY HA2 . 18581 1 547 . 1 1 44 44 GLY HA3 H 1 3.841 0.05 . . . . . C 496 GLY HA3 . 18581 1 548 . 1 1 44 44 GLY C C 13 175.230 0.5 . . . . . C 496 GLY C . 18581 1 549 . 1 1 44 44 GLY CA C 13 46.524 0.5 . . . . . C 496 GLY CA . 18581 1 550 . 1 1 44 44 GLY N N 15 107.387 0.3 . . . . . C 496 GLY N . 18581 1 551 . 1 1 45 45 ARG H H 1 8.238 0.05 . . . . . C 497 ARG H . 18581 1 552 . 1 1 45 45 ARG HA H 1 4.099 0.05 . . . . . C 497 ARG HA . 18581 1 553 . 1 1 45 45 ARG HB2 H 1 1.774 0.05 . . . . . C 497 ARG HB2 . 18581 1 554 . 1 1 45 45 ARG HB3 H 1 1.774 0.05 . . . . . C 497 ARG HB3 . 18581 1 555 . 1 1 45 45 ARG HG2 H 1 1.412 0.05 . . . . . C 497 ARG HG2 . 18581 1 556 . 1 1 45 45 ARG HG3 H 1 1.412 0.05 . . . . . C 497 ARG HG3 . 18581 1 557 . 1 1 45 45 ARG HD2 H 1 3.124 0.05 . . . . . C 497 ARG HD2 . 18581 1 558 . 1 1 45 45 ARG HD3 H 1 3.124 0.05 . . . . . C 497 ARG HD3 . 18581 1 559 . 1 1 45 45 ARG C C 13 176.887 0.5 . . . . . C 497 ARG C . 18581 1 560 . 1 1 45 45 ARG CA C 13 57.709 0.5 . . . . . C 497 ARG CA . 18581 1 561 . 1 1 45 45 ARG CB C 13 29.825 0.5 . . . . . C 497 ARG CB . 18581 1 562 . 1 1 45 45 ARG CG C 13 29.604 0.5 . . . . . C 497 ARG CG . 18581 1 563 . 1 1 45 45 ARG CD C 13 43.002 0.5 . . . . . C 497 ARG CD . 18581 1 564 . 1 1 45 45 ARG N N 15 117.278 0.3 . . . . . C 497 ARG N . 18581 1 565 . 1 1 46 46 ILE H H 1 7.126 0.05 . . . . . C 498 ILE H . 18581 1 566 . 1 1 46 46 ILE HA H 1 4.025 0.05 . . . . . C 498 ILE HA . 18581 1 567 . 1 1 46 46 ILE HB H 1 1.431 0.05 . . . . . C 498 ILE HB . 18581 1 568 . 1 1 46 46 ILE HG12 H 1 1.154 0.05 . . . . . C 498 ILE HG12 . 18581 1 569 . 1 1 46 46 ILE HG13 H 1 1.154 0.05 . . . . . C 498 ILE HG13 . 18581 1 570 . 1 1 46 46 ILE HG21 H 1 0.832 0.05 . . . . . C 498 ILE HG21 . 18581 1 571 . 1 1 46 46 ILE HG22 H 1 0.832 0.05 . . . . . C 498 ILE HG22 . 18581 1 572 . 1 1 46 46 ILE HG23 H 1 0.832 0.05 . . . . . C 498 ILE HG23 . 18581 1 573 . 1 1 46 46 ILE HD11 H 1 0.583 0.05 . . . . . C 498 ILE HD11 . 18581 1 574 . 1 1 46 46 ILE HD12 H 1 0.583 0.05 . . . . . C 498 ILE HD12 . 18581 1 575 . 1 1 46 46 ILE HD13 H 1 0.583 0.05 . . . . . C 498 ILE HD13 . 18581 1 576 . 1 1 46 46 ILE C C 13 174.577 0.5 . . . . . C 498 ILE C . 18581 1 577 . 1 1 46 46 ILE CA C 13 60.485 0.5 . . . . . C 498 ILE CA . 18581 1 578 . 1 1 46 46 ILE CB C 13 38.243 0.5 . . . . . C 498 ILE CB . 18581 1 579 . 1 1 46 46 ILE CG1 C 13 27.223 0.5 . . . . . C 498 ILE CG1 . 18581 1 580 . 1 1 46 46 ILE CG2 C 13 17.479 0.5 . . . . . C 498 ILE CG2 . 18581 1 581 . 1 1 46 46 ILE CD1 C 13 12.219 0.5 . . . . . C 498 ILE CD1 . 18581 1 582 . 1 1 46 46 ILE N N 15 118.354 0.3 . . . . . C 498 ILE N . 18581 1 583 . 1 1 47 47 GLN H H 1 8.257 0.05 . . . . . C 499 GLN H . 18581 1 584 . 1 1 47 47 GLN HA H 1 4.200 0.05 . . . . . C 499 GLN HA . 18581 1 585 . 1 1 47 47 GLN HB2 H 1 1.924 0.05 . . . . . C 499 GLN HB2 . 18581 1 586 . 1 1 47 47 GLN HB3 H 1 1.874 0.05 . . . . . C 499 GLN HB3 . 18581 1 587 . 1 1 47 47 GLN HG2 H 1 2.156 0.05 . . . . . C 499 GLN HG2 . 18581 1 588 . 1 1 47 47 GLN HG3 H 1 2.156 0.05 . . . . . C 499 GLN HG3 . 18581 1 589 . 1 1 47 47 GLN HE21 H 1 6.778 0.05 . . . . . C 499 GLN HE21 . 18581 1 590 . 1 1 47 47 GLN HE22 H 1 7.478 0.05 . . . . . C 499 GLN HE22 . 18581 1 591 . 1 1 47 47 GLN C C 13 174.797 0.5 . . . . . C 499 GLN C . 18581 1 592 . 1 1 47 47 GLN CA C 13 55.179 0.5 . . . . . C 499 GLN CA . 18581 1 593 . 1 1 47 47 GLN CB C 13 29.583 0.5 . . . . . C 499 GLN CB . 18581 1 594 . 1 1 47 47 GLN CG C 13 33.779 0.5 . . . . . C 499 GLN CG . 18581 1 595 . 1 1 47 47 GLN N N 15 125.219 0.3 . . . . . C 499 GLN N . 18581 1 596 . 1 1 47 47 GLN NE2 N 15 112.485 0.3 . . . . . C 499 GLN NE2 . 18581 1 597 . 1 1 48 48 VAL H H 1 8.172 0.05 . . . . . C 500 VAL H . 18581 1 598 . 1 1 48 48 VAL HA H 1 4.181 0.05 . . . . . C 500 VAL HA . 18581 1 599 . 1 1 48 48 VAL HB H 1 1.999 0.05 . . . . . C 500 VAL HB . 18581 1 600 . 1 1 48 48 VAL HG11 H 1 0.796 0.05 . . . . . C 500 VAL HG11 . 18581 1 601 . 1 1 48 48 VAL HG12 H 1 0.796 0.05 . . . . . C 500 VAL HG12 . 18581 1 602 . 1 1 48 48 VAL HG13 H 1 0.796 0.05 . . . . . C 500 VAL HG13 . 18581 1 603 . 1 1 48 48 VAL HG21 H 1 0.833 0.05 . . . . . C 500 VAL HG21 . 18581 1 604 . 1 1 48 48 VAL HG22 H 1 0.833 0.05 . . . . . C 500 VAL HG22 . 18581 1 605 . 1 1 48 48 VAL HG23 H 1 0.833 0.05 . . . . . C 500 VAL HG23 . 18581 1 606 . 1 1 48 48 VAL CA C 13 59.913 0.5 . . . . . C 500 VAL CA . 18581 1 607 . 1 1 48 48 VAL CB C 13 32.184 0.5 . . . . . C 500 VAL CB . 18581 1 608 . 1 1 48 48 VAL CG1 C 13 22.475 0.5 . . . . . C 500 VAL CG1 . 18581 1 609 . 1 1 48 48 VAL CG2 C 13 20.705 0.5 . . . . . C 500 VAL CG2 . 18581 1 610 . 1 1 48 48 VAL N N 15 123.037 0.3 . . . . . C 500 VAL N . 18581 1 611 . 1 1 49 49 PRO HA H 1 4.310 0.05 . . . . . C 501 PRO HA . 18581 1 612 . 1 1 49 49 PRO HB2 H 1 2.124 0.05 . . . . . C 501 PRO HB2 . 18581 1 613 . 1 1 49 49 PRO HB3 H 1 2.124 0.05 . . . . . C 501 PRO HB3 . 18581 1 614 . 1 1 49 49 PRO HG2 H 1 1.860 0.05 . . . . . C 501 PRO HG2 . 18581 1 615 . 1 1 49 49 PRO HG3 H 1 1.860 0.05 . . . . . C 501 PRO HG3 . 18581 1 616 . 1 1 49 49 PRO HD2 H 1 3.730 0.05 . . . . . C 501 PRO HD2 . 18581 1 617 . 1 1 49 49 PRO HD3 H 1 3.567 0.05 . . . . . C 501 PRO HD3 . 18581 1 618 . 1 1 49 49 PRO C C 13 176.070 0.5 . . . . . C 501 PRO C . 18581 1 619 . 1 1 49 49 PRO CA C 13 63.024 0.5 . . . . . C 501 PRO CA . 18581 1 620 . 1 1 49 49 PRO CB C 13 31.733 0.5 . . . . . C 501 PRO CB . 18581 1 621 . 1 1 49 49 PRO CG C 13 27.080 0.5 . . . . . C 501 PRO CG . 18581 1 622 . 1 1 49 49 PRO CD C 13 50.612 0.5 . . . . . C 501 PRO CD . 18581 1 623 . 1 1 50 50 PHE H H 1 8.113 0.05 . . . . . C 502 PHE H . 18581 1 624 . 1 1 50 50 PHE HA H 1 4.797 0.05 . . . . . C 502 PHE HA . 18581 1 625 . 1 1 50 50 PHE HB2 H 1 3.109 0.05 . . . . . C 502 PHE HB2 . 18581 1 626 . 1 1 50 50 PHE HB3 H 1 2.925 0.05 . . . . . C 502 PHE HB3 . 18581 1 627 . 1 1 50 50 PHE HD1 H 1 7.286 0.05 . . . . . C 502 PHE HD1 . 18581 1 628 . 1 1 50 50 PHE HD2 H 1 7.286 0.05 . . . . . C 502 PHE HD2 . 18581 1 629 . 1 1 50 50 PHE HE1 H 1 7.273 0.05 . . . . . C 502 PHE HE1 . 18581 1 630 . 1 1 50 50 PHE HE2 H 1 7.273 0.05 . . . . . C 502 PHE HE2 . 18581 1 631 . 1 1 50 50 PHE HZ H 1 7.146 0.05 . . . . . C 502 PHE HZ . 18581 1 632 . 1 1 50 50 PHE C C 13 176.178 0.5 . . . . . C 502 PHE C . 18581 1 633 . 1 1 50 50 PHE CA C 13 55.344 0.5 . . . . . C 502 PHE CA . 18581 1 634 . 1 1 50 50 PHE CB C 13 38.861 0.5 . . . . . C 502 PHE CB . 18581 1 635 . 1 1 50 50 PHE CD1 C 13 133.062 0.5 . . . . . C 502 PHE CD1 . 18581 1 636 . 1 1 50 50 PHE CD2 C 13 133.062 0.5 . . . . . C 502 PHE CD2 . 18581 1 637 . 1 1 50 50 PHE CE1 C 13 130.675 0.5 . . . . . C 502 PHE CE1 . 18581 1 638 . 1 1 50 50 PHE CE2 C 13 130.675 0.5 . . . . . C 502 PHE CE2 . 18581 1 639 . 1 1 50 50 PHE CZ C 13 129.046 0.5 . . . . . C 502 PHE CZ . 18581 1 640 . 1 1 50 50 PHE N N 15 121.530 0.3 . . . . . C 502 PHE N . 18581 1 641 . 1 1 51 51 PRO HA H 1 4.421 0.05 . . . . . C 503 PRO HA . 18581 1 642 . 1 1 51 51 PRO HB2 H 1 2.199 0.05 . . . . . C 503 PRO HB2 . 18581 1 643 . 1 1 51 51 PRO HB3 H 1 2.199 0.05 . . . . . C 503 PRO HB3 . 18581 1 644 . 1 1 51 51 PRO HG2 H 1 1.984 0.05 . . . . . C 503 PRO HG2 . 18581 1 645 . 1 1 51 51 PRO HG3 H 1 1.984 0.05 . . . . . C 503 PRO HG3 . 18581 1 646 . 1 1 51 51 PRO HD2 H 1 3.706 0.05 . . . . . C 503 PRO HD2 . 18581 1 647 . 1 1 51 51 PRO HD3 H 1 3.408 0.05 . . . . . C 503 PRO HD3 . 18581 1 648 . 1 1 51 51 PRO C C 13 176.178 0.5 . . . . . C 503 PRO C . 18581 1 649 . 1 1 51 51 PRO CA C 13 63.457 0.5 . . . . . C 503 PRO CA . 18581 1 650 . 1 1 51 51 PRO CB C 13 31.749 0.5 . . . . . C 503 PRO CB . 18581 1 651 . 1 1 51 51 PRO CG C 13 27.082 0.5 . . . . . C 503 PRO CG . 18581 1 652 . 1 1 51 51 PRO CD C 13 50.663 0.5 . . . . . C 503 PRO CD . 18581 1 653 . 1 1 52 52 THR H H 1 7.744 0.05 . . . . . C 504 THR H . 18581 1 654 . 1 1 52 52 THR HA H 1 4.114 0.05 . . . . . C 504 THR HA . 18581 1 655 . 1 1 52 52 THR HB H 1 4.208 0.05 . . . . . C 504 THR HB . 18581 1 656 . 1 1 52 52 THR HG21 H 1 1.160 0.05 . . . . . C 504 THR HG21 . 18581 1 657 . 1 1 52 52 THR HG22 H 1 1.160 0.05 . . . . . C 504 THR HG22 . 18581 1 658 . 1 1 52 52 THR HG23 H 1 1.160 0.05 . . . . . C 504 THR HG23 . 18581 1 659 . 1 1 52 52 THR CA C 13 63.051 0.5 . . . . . C 504 THR CA . 18581 1 660 . 1 1 52 52 THR CB C 13 70.907 0.5 . . . . . C 504 THR CB . 18581 1 661 . 1 1 52 52 THR CG2 C 13 22.091 0.5 . . . . . C 504 THR CG2 . 18581 1 662 . 1 1 52 52 THR N N 15 119.628 0.3 . . . . . C 504 THR N . 18581 1 stop_ save_